Compound Detail
CHEMBL4209698
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COc1cc2c(cc1OC)N(C(=O)OCc1cnc([N+](=O)[O-])n1C)C(O)[C@@H]1CC(c3ccc4ncccc4c3)=CN1C2=O
Basic Information
| ChEMBL ID | CHEMBL4209698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIJDQZCOENJVLY-DCCUJTHKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
3.62
ALogP
11
HBA
1
HBD
162.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 7.77 | 7.2 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against human NCI-H460 cells after 24 hrs under hypoxic condition b... | 29079474 |
| NCI-H460 | IC50 | = | 232.0 | nM | 6.63 | Cytotoxicity against human NCI-H460 cells after 24 hrs under normoxic condition ... | 29079474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29079474 | 10.1016/j.bmcl.2017.10.023 | No relevant target | 5 |
| 29079474 | 10.1016/j.bmcl.2017.10.023 | Unchecked | 5 |
| 29079474 | 10.1016/j.bmcl.2017.10.023 | NCI-H460 | 2 |
Data from ChEMBL 36 via Core Engine